N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C17H21NO4 — CID 2942221

IUPACN-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C17H21NO4/c1-15(2)16(3)9-10-17(15,22-14(16)20)13(19)18-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,18,19)
InChIKeyCLKYLHQFRPESRB-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.76
Rot. Bonds3

About N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2942221) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2942221
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC NameN-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C17H21NO4/c1-15(2)16(3)9-10-17(15,22-14(16)20)13(19)18-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,18,19)
InChIKeyCLKYLHQFRPESRB-UHFFFAOYSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

[2-(4-Methoxyanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2424612
N-(4-methoxyphenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 2929522
(1-{2-[(4-Methoxyphenyl)amino]-2-oxoethyl}cyclopentyl)acetic acid
CID 830333
N-(3-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2946380
[2-(4-Methoxyanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3575716
[2-(4-Ethoxyanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 5203806
3-[(4-Methoxyanilino)carbonyl]-1,2,2-trimethylcyclopentanecarboxylic acid
CID 579629
3-[(4-Ethoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentanecarboxylic acid
CID 246560
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2920900
N-(2-methoxy-5-methylphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2945215
N-(2,5-dimethoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2981504
N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2982260

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2942221) is N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is CLKYLHQFRPESRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-15(2)16(3)9-10-17(15,22-14(16)20)13(19)18-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,18,19).
What are the key properties of N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2942221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).